GENERAL INFO

Title: 000240319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -862.133759058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3287 -5.3518 0.4603 6.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2401 -83.1174 -81.8535 -9.7020 2.1371 -1.7732

JOB |

Energies

Energy Value Units
SCF Done: -862.133792226 Eh
Zero-point correction 0.227945 Eh
Thermal correction to Energy 0.241476 Eh
Thermal correction to Enthalpy 0.242420 Eh
Thermal correction to Gibbs Free Energy 0.187822 Eh
Sum of electronic and zero-point Energies -861.905847 Eh
Sum of electronic and thermal Energies -861.892317 Eh
Sum of electronic and thermal Enthalpies -861.891372 Eh
Sum of electronic and thermal Free Energies -861.945970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4317 5.2755 -0.3498 6.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8960 -81.3790 -81.8945 8.9093 -1.8856 -1.9644

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